LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task

# Created 2010-12-13

# General parameters

variable	sname index C2H6fc.bohr

units		electron
newton		on
boundary	f f f

atom_style      electron

read_data       data.${sname}
read_data       data.C2H6fc.bohr
Reading data file ...
  orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  22 atoms
  read_data CPU = 0.000 seconds

pair_style      eff/cut 1000.0
pair_coeff      * *

compute         energies all pair eff/cut
variable        eke equal c_energies[1]
variable        epauli equal c_energies[2]
variable        estatics equal c_energies[3]
variable        errestrain equal c_energies[4]

comm_modify	vel yes

compute         peratom all stress/atom NULL
compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

compute         effTemp all temp/eff
compute         effPress all pressure effTemp

thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
thermo_modify   temp effTemp press effPress

# Minimization

min_style       cg
dump            1 all xyz 10 ${sname}.min.xyz
dump            1 all xyz 10 C2H6fc.bohr.min.xyz
compute         1 all property/atom spin eradius erforce
dump            2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
dump            2 all custom 10 C2H6fc.bohr.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
dump            3 all custom 10 data.${sname}.restart id type q c_1[1] c_1[2] x y z
dump            3 all custom 10 data.C2H6fc.bohr.restart id type q c_1[1] c_1[2] x y z
min_modify      line quadratic
minimize        0 1e-6 1000 2000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1002
  ghost atom cutoff = 1002
  binsize = 501, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eff/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.129 | 6.129 | 6.129 Mbytes
   Step         TotEng         PotEng         KinEng         v_eke         v_epauli      v_estatics    v_errestrain       Temp          Press         v_press    
         0  -67.202286     -67.202286      0              65.187662      2.0185521     -134.4085       0              0              15.150502      15.150502    
        48  -67.202342     -67.202342      0              65.186464      2.0145106     -134.40332      0              0             -0.00017005462 -0.00017005462
Loop time of 0.00261219 on 4 procs for 48 steps with 22 atoms

100.0% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
      -67.202286382145  -67.2023415752272  -67.2023415752273
  Force two-norm initial, final = 0.0096326869 5.0767445e-07
  Force max component initial, final = 0.0062811481 1.588169e-07
  Final line search alpha, max atom move = 1 1.588169e-07
  Iterations, force evaluations = 48 94

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00010749 | 0.00066682 | 0.0010722  |   0.0 | 25.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0005904  | 0.0010031  | 0.0015945  |   1.2 | 38.40
Output  | 0.00029404 | 0.00030533 | 0.0003226  |   0.0 | 11.69
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0006369  |            |       | 24.38

Nlocal:            5.5 ave           6 max           5 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:           16.5 ave          17 max          16 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:          57.75 ave          92 max          13 min
Histogram: 1 0 0 1 0 0 0 0 1 1

Total # of neighbors = 231
Ave neighs/atom = 10.5
Neighbor list builds = 0
Dangerous builds = 0

undump		1
undump		2
undump          3

fix		1 all nvt/eff temp 1 2000 1.0
dump            2 all custom 10 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
dump            2 all custom 10 C2H6fc.bohr.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]

run		10000
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes
   Step         TotEng         PotEng         KinEng         v_eke         v_epauli      v_estatics    v_errestrain       Temp          Press         v_press    
        48  -67.202342     -67.202342      0              65.186464      2.0145106     -134.40332      0              0             -0.00017005463 -0.00017005463
     10048  -67.202342     -67.202342      1.2683664e-08  65.186455      2.0144921     -134.40329      0              0.00038144568 -0.070540027   -0.070540735  
Loop time of 0.194625 on 4 procs for 10000 steps with 22 atoms

Performance: 4439300.953 fs/day, 0.000 hours/fs, 51380.798 timesteps/s, 1.130 Matom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0161     | 0.064789   | 0.10999    |  14.0 | 33.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031236   | 0.07675    | 0.12576    |  13.2 | 39.43
Output  | 0.01923    | 0.021471   | 0.025663   |   1.7 | 11.03
Modify  | 0.011945   | 0.014438   | 0.017136   |   1.6 |  7.42
Other   |            | 0.01718    |            |       |  8.83

Nlocal:            5.5 ave           7 max           4 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:           16.5 ave          18 max          15 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:          57.75 ave          98 max          16 min
Histogram: 1 0 1 0 0 0 0 1 0 1

Total # of neighbors = 231
Ave neighs/atom = 10.5
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
